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Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM
[unres4.git]
/
source
/
unres
/
MD.f90
diff --git
a/source/unres/MD.f90
b/source/unres/MD.f90
index
daa06e0
..
e34b384
100644
(file)
--- a/
source/unres/MD.f90
+++ b/
source/unres/MD.f90
@@
-990,6
+990,7
@@
if (mod(itime,ntwe).eq.0) then
call statout(itime)
call returnbox
if (mod(itime,ntwe).eq.0) then
call statout(itime)
call returnbox
+! call check_ecartint
endif
#ifdef VOUT
do j=1,3
endif
#ifdef VOUT
do j=1,3
@@
-2506,9
+2507,9
@@
write (iout,*) "vcm right after adjustment:"
write (iout,*) (vcm(j),j=1,3)
endif
write (iout,*) "vcm right after adjustment:"
write (iout,*) (vcm(j),j=1,3)
endif
- if ((.not.rest).and.(indpdb.eq.0)) then
- call chainbuild
- if(iranconf.ne.0) then
+ if (.not.rest) then
+! call chainbuild
+ if(iranconf.ne.0 .or.indpdb.gt.0.and..not.unres_pdb .or.preminim) then
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
if (overlapsc) then
print *, 'Calling OVERLAP_SC'
call overlap_sc(fail)
@@
-2706,12
+2707,14
@@
! include 'COMMON.NAMES'
! include 'COMMON.TIME1'
real(kind=8) :: xv,sigv,lowb,highb ,Ek1
! include 'COMMON.NAMES'
! include 'COMMON.TIME1'
real(kind=8) :: xv,sigv,lowb,highb ,Ek1
+!#define DEBUG
#ifdef FIVEDIAG
real(kind=8) ,allocatable, dimension(:) :: DDU1,DDU2,DL2,DL1,xsolv,DML,rs
real(kind=8) :: sumx
#ifdef DEBUG
real(kind=8) ,allocatable, dimension(:) :: rsold
real (kind=8),allocatable,dimension(:,:) :: matold
#ifdef FIVEDIAG
real(kind=8) ,allocatable, dimension(:) :: DDU1,DDU2,DL2,DL1,xsolv,DML,rs
real(kind=8) :: sumx
#ifdef DEBUG
real(kind=8) ,allocatable, dimension(:) :: rsold
real (kind=8),allocatable,dimension(:,:) :: matold
+ integer :: iti
#endif
#endif
integer :: i,j,ii,k,ind,mark,imark,mnum
#endif
#endif
integer :: i,j,ii,k,ind,mark,imark,mnum
@@
-2965,7
+2968,7
@@
write (iout,*) "k",k," ii",ii,"EK1",EK1
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
.and.(mnum.ne.5))&
write (iout,*) "k",k," ii",ii,"EK1",EK1
if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
.and.(mnum.ne.5))&
- Ek1=Ek1+0.5d0*Isc(iabs(itype(i,mnum),mnum))*(d_t_work(ii)-d_t_work(ii-3))**2
+ Ek1=Ek1+0.5d0*Isc(iabs(itype(i,mnum)),mnum)*(d_t_work(ii)-d_t_work(ii-3))**2
Ek1=Ek1+0.5d0*msc(iabs(itype(i,mnum)),mnum)*d_t_work(ii)**2
enddo
write (iout,*) "i",i," ii",ii
Ek1=Ek1+0.5d0*msc(iabs(itype(i,mnum)),mnum)*d_t_work(ii)**2
enddo
write (iout,*) "i",i," ii",ii
@@
-2990,8
+2993,8
@@
d_t(k,j)=d_t_work(ind)
ind=ind+1
enddo
d_t(k,j)=d_t_work(ind)
ind=ind+1
enddo
- mnum=molnum(i)
- if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
+ mnum=molnum(j)
+ if (itype(j,1).ne.10 .and. itype(j,mnum).ne.ntyp1_molec(mnum)&
.and.(mnum.ne.5)) then
do k=1,3
d_t(k,j+nres)=d_t_work(ind)
.and.(mnum.ne.5)) then
do k=1,3
d_t(k,j+nres)=d_t_work(ind)
@@
-3078,8
+3081,8
@@
! write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",&
! 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
! call flush(iout)
! write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",&
! 2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
! call flush(iout)
+! write(iout,*) "end init MD"
return
return
-#undef DEBUG
end subroutine random_vel
!-----------------------------------------------------------------------------
#ifndef LANG0
end subroutine random_vel
!-----------------------------------------------------------------------------
#ifndef LANG0
@@
-3868,7
+3871,7
@@
call angmom(cm,L)
! write(iout,*) "The angular momentum before adjustment:"
call angmom(cm,L)
! write(iout,*) "The angular momentum before adjustment:"
-! write(iout,*) (L(j),j=1,3)
+! write(iout,*) (L(j),j=1,3)
Im(2,1)=Im(1,2)
Im(3,1)=Im(1,3)
Im(2,1)=Im(1,2)
Im(3,1)=Im(1,3)
@@
-3878,7
+3881,7
@@
do i=1,3
do j=1,3
Imcp(i,j)=Im(i,j)
do i=1,3
do j=1,3
Imcp(i,j)=Im(i,j)
- Id(i,j)=0.0d0
+ Id(i,j)=0.0d0
enddo
enddo
enddo
enddo
@@
-3945,7
+3948,7
@@
enddo
call angmom(cm,L)
! write(iout,*) "The angular momentum after adjustment:"
enddo
call angmom(cm,L)
! write(iout,*) "The angular momentum after adjustment:"
-! write(iout,*) (L(j),j=1,3)
+! write(iout,*) (L(j),j=1,3)
return
end subroutine inertia_tensor
return
end subroutine inertia_tensor
@@
-4026,8
+4029,8
@@
enddo
endif
call vecpr(pr(1),v(1),vp)
enddo
endif
call vecpr(pr(1),v(1),vp)
-! write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),
-! & " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
+! write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),&
+! " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
do j=1,3
L(j)=L(j)+mscab*vp(j)
enddo
do j=1,3
L(j)=L(j)+mscab*vp(j)
enddo